Merge branch 'qmmm-qe' into lammps-icms
Description
Description
Details
Details
- Committed
Axel Kohlmeyer <akohlmey@gmail.com> Oct 19 2013, 23:04 - Pushed
junge Oct 6 2016, 16:49 - Parents
- rLAMMPS342f117b419a: add minimal documentation for QM/MM
rLAMMPS2c0da2324edb: remove comment that is not needed - Branches
- Unknown
- Tags
Merged Changes
Merged Changes
| Commit | Author | Details | Committed | |||
|---|---|---|---|---|---|---|
| 342f117b419a | Axel Kohlmeyer | add minimal documentation for QM/MM | Oct 19 2013 | |||
| a786145b9152 | Axel Kohlmeyer | more accurate memory use estimate | Oct 19 2013 | |||
| ad6b8d50acc4 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 17 2013 | |||
| f973e737dab1 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 17 2013 | |||
| 95d5c3ae81e7 | Axel Kohlmeyer | fix typo in restrain fix docs | Oct 16 2013 | |||
| 5b447f01ce90 | Axel Kohlmeyer | fix for group selection bug discovered by oleg sergeev | Oct 16 2013 | |||
| 43299c52b158 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 15 2013 | |||
| a72b3e0beb2c | Axel Kohlmeyer | Merge remote-tracking branch 'bitbucket/lammps-icms' into qmmm-qe | Oct 13 2013 | |||
| 1075b8356b66 | Axel Kohlmeyer | add README file for qmmm lib. | Oct 11 2013 | |||
| 2c5dc25d0548 | Axel Kohlmeyer | update to ignore non-existing include files | Oct 11 2013 | |||
| 4f7278987022 | Axel Kohlmeyer | prepare build scripts for inclusion of USER-QMMM into LAMMPS-ICMS | Oct 11 2013 | |||
| 2f8acde01773 | Axel Kohlmeyer | remove unsupported files | Oct 11 2013 | |||
| cddfed139657 | Axel Kohlmeyer | input file cleanup | Oct 11 2013 | |||
| 1f79cdb91370 | Axel Kohlmeyer | include EXTRAMAKE definition | Oct 11 2013 | |||
| e3d406a7d6b8 | Axel Kohlmeyer | integrate QM/MM toplevel code into the distribution | Oct 11 2013 | |||
| 494f11d42a07 | Axel Kohlmeyer | import QM/MM example input for mechanical coupling | Oct 11 2013 | |||
| 2a6c8d7501c7 | Axel Kohlmeyer | Merge remote branch 'lammps-ro/master' into qmmm-qe | Oct 11 2013 | |||
| 3114e841d095 | Axel Kohlmeyer | fix format string | Oct 11 2013 | |||
| 0aad8f682d46 | Axel Kohlmeyer | fix bug in parser for verbose flag | Oct 11 2013 | |||
| c46d035229f6 | Axel Kohlmeyer | add verbosity flag and formalize output | Oct 10 2013 | |||
| 5373ea31f114 | Axel Kohlmeyer | add verbose flag | Oct 10 2013 | |||
| 8ede71730825 | Axel Kohlmeyer | bugfix when calling quicksort | Oct 10 2013 | |||
| c787e982704f | Axel Kohlmeyer | include output of working directories and properly export the write API | Oct 10 2013 | |||
| 4d8913a6f7ac | Axel Kohlmeyer | add API for writing out the configuration and handle overwriting flags cleanly | Oct 10 2013 | |||
| dd92fc1fa3e5 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 10 2013 | |||
| 025f5c3a488e | Axel Kohlmeyer | fix typo | Oct 9 2013 | |||
| ef2991cc91ca | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 9 2013 | |||
| 20a918b68771 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 8 2013 | |||
| 87431a6b061a | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 7 2013 | |||
| 9a210081695c | Axel Kohlmeyer | more refactoring. move exchange_forces() to a more suitable location. | Oct 7 2013 | |||
| ba6891e9e09f | Axel Kohlmeyer | flow of control for QM/MM confirmed. cleanups. | Oct 7 2013 | |||
| d94cccd40b4c | Axel Kohlmeyer | set up basic flow of control and remove excess dead code | Oct 7 2013 | |||
| a09109912d01 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 6 2013 | |||
| ffe7008c38c4 | Axel Kohlmeyer | only exchange QM atom info for now | Oct 6 2013 | |||
| 76ebd6765ade | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 6 2013 | |||
| 251a2063eff6 | Axel Kohlmeyer | use message tags for intra QM/MM messages | Oct 6 2013 | |||
| c1b6c3528a6d | Axel Kohlmeyer | add comments to qm/mm library | Oct 6 2013 | |||
| 1612350f57f3 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 6 2013 | |||
| 93701f2da844 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 6 2013 | |||
| 9d60cd0ecdef | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 6 2013 | |||
| e65854aa5024 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 6 2013 | |||
| 2d4225d7041f | Axel Kohlmeyer | Merge branch 'qmmm-qe' of bitbucket.org:akohlmey/lammps-icms into qmmm-qe | Oct 6 2013 | |||
| 2823645da0fe | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 5 2013 | |||
| d3e6c3396d67 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 5 2013 | |||
| 64811ea36e79 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 4 2013 | |||
| f05389fb28a1 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 4 2013 | |||
| 57b07f61c3ad | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 4 2013 | |||
| dd0178320644 | Axel Kohlmeyer | Merge branch 'qmmm-qe' of bitbucket.org:akohlmey/lammps-icms into qmmm-qe | Oct 4 2013 | |||
| ae7b59abddd9 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 3 2013 | |||
| ed344b89f195 | Axel Kohlmeyer | Merge branch 'lammps-icms' into qmmm-qe | Oct 3 2013 |